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ID: ALA1558568
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O3S
Molecular Weight: 378.88
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC1CCc2sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c(C#N)c2C1
Standard InChI: InChI=1S/C18H19ClN2O3S/c1-9-2-5-15-12(6-9)14(8-20)17(25-15)21-16(22)13-7-10(19)3-4-11(13)18(23)24/h3,9,11,13H,2,4-7H2,1H3,(H,21,22)(H,23,24)
Standard InChI Key: ALGGPDBMSJBQIC-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 378.88Molecular Weight (Monoisotopic): 378.0805AlogP: 3.92#Rotatable Bonds: 3Polar Surface Area: 90.19Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.91CX Basic pKa: CX LogP: 3.94CX LogD: 0.73Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.83Np Likeness Score: -1.30
References 1. PubChem BioAssay data set,
